3-[chloro(2,2-dimethylpropoxy)methyl]pentane

C11H23ClO — CID 23124435

IUPAC3-[chloro(2,2-dimethylpropoxy)methyl]pentane
SMILESCCC(CC)C(Cl)OCC(C)(C)C
InChIInChI=1S/C11H23ClO/c1-6-9(7-2)10(12)13-8-11(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyXENMIQPUESPWGO-UHFFFAOYSA-N
MW206.76 g/mol
LogP4.05
Rot. Bonds5

About 3-[chloro(2,2-dimethylpropoxy)methyl]pentane

3-[chloro(2,2-dimethylpropoxy)methyl]pentane (PubChem CID 23124435) has the molecular formula C11H23ClO and a molecular weight of 206.76 g/mol. Its IUPAC name is 3-[chloro(2,2-dimethylpropoxy)methyl]pentane.

Molecular Properties

Compound Name3-[chloro(2,2-dimethylpropoxy)methyl]pentane
PubChem CID23124435
Molecular FormulaC11H23ClO
Molecular Weight206.76 g/mol
Exact Mass206.14
IUPAC Name3-[chloro(2,2-dimethylpropoxy)methyl]pentane
SMILESCCC(CC)C(Cl)OCC(C)(C)C
InChIInChI=1S/C11H23ClO/c1-6-9(7-2)10(12)13-8-11(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyXENMIQPUESPWGO-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.76
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(2,2-dimethylpropoxy)methyl]pentane?
The IUPAC name of 3-[chloro(2,2-dimethylpropoxy)methyl]pentane (CID 23124435) is 3-[chloro(2,2-dimethylpropoxy)methyl]pentane.
What is the SMILES notation for 3-[chloro(2,2-dimethylpropoxy)methyl]pentane?
The canonical SMILES for 3-[chloro(2,2-dimethylpropoxy)methyl]pentane is CCC(CC)C(Cl)OCC(C)(C)C.
What is the InChIKey of 3-[chloro(2,2-dimethylpropoxy)methyl]pentane?
The InChIKey is XENMIQPUESPWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23ClO/c1-6-9(7-2)10(12)13-8-11(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of 3-[chloro(2,2-dimethylpropoxy)methyl]pentane?
3-[chloro(2,2-dimethylpropoxy)methyl]pentane has a molecular weight of 206.76 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(2,2-dimethylpropoxy)methyl]pentane is sourced from PubChem (CID 23124435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).